(1S,2S,3R,8S,10S,11R,14S,15S,18R)-5,5,14,18-tetramethyl-11-propan-2-yl-4,6-dioxatetracyclo[8.8.0.02,15.03,8]octadecane-1,18-diol

C46H80O8 — CID 139091362

IUPAC(1S,2S,3R,8S,10S,11R,14S,15S,18R)-5,5,14,18-tetramethyl-11-propan-2-yl-4,6-dioxatetracyclo[8.8.0.02,15.03,8]octadecane-1,18-diol
SMILESCC(C)[C@H]1CC[C@H](C)C2CC[C@@](C)(O)[C@]3(O)[C@H]1C[C@H]1COC(C)(C)O[C@H]1[C@H]23.CC(C)[C@H]1CC[C@H](C)C2CC[C@@](C)(O)[C@]3(O)[C@H]1C[C@H]1COC(C)(C)O[C@H]1[C@H]23
InChIInChI=1S/2C23H40O4/c2*1-13(2)16-8-7-14(3)17-9-10-22(6,24)23(25)18(16)11-15-12-26-21(4,5)27-20(15)19(17)23/h2*13-20,24-25H,7-12H2,1-6H3/t2*14-,15-,16+,17?,18-,19-,20+,22+,23-/m00/s1
InChIKeyMUYBRGGKFFNBGX-SMNFTOSUSA-N
MW761.14 g/mol
LogP7.97
Rot. Bonds2

About (1S,2S,3R,8S,10S,11R,14S,15S,18R)-5,5,14,18-tetramethyl-11-propan-2-yl-4,6-dioxatetracyclo[8.8.0.02,15.03,8]octadecane-1,18-diol

(1S,2S,3R,8S,10S,11R,14S,15S,18R)-5,5,14,18-tetramethyl-11-propan-2-yl-4,6-dioxatetracyclo[8.8.0.02,15.03,8]octadecane-1,18-diol (PubChem CID 139091362) has the molecular formula C46H80O8 and a molecular weight of 761.14 g/mol. Its IUPAC name is (1S,2S,3R,8S,10S,11R,14S,15S,18R)-5,5,14,18-tetramethyl-11-propan-2-yl-4,6-dioxatetracyclo[8.8.0.02,15.03,8]octadecane-1,18-diol.

Molecular Properties

Compound Name(1S,2S,3R,8S,10S,11R,14S,15S,18R)-5,5,14,18-tetramethyl-11-propan-2-yl-4,6-dioxatetracyclo[8.8.0.02,15.03,8]octadecane-1,18-diol
PubChem CID139091362
Molecular FormulaC46H80O8
Molecular Weight761.14 g/mol
Exact Mass760.59
IUPAC Name(1S,2S,3R,8S,10S,11R,14S,15S,18R)-5,5,14,18-tetramethyl-11-propan-2-yl-4,6-dioxatetracyclo[8.8.0.02,15.03,8]octadecane-1,18-diol
SMILESCC(C)[C@H]1CC[C@H](C)C2CC[C@@](C)(O)[C@]3(O)[C@H]1C[C@H]1COC(C)(C)O[C@H]1[C@H]23.CC(C)[C@H]1CC[C@H](C)C2CC[C@@](C)(O)[C@]3(O)[C@H]1C[C@H]1COC(C)(C)O[C@H]1[C@H]23
InChIInChI=1S/2C23H40O4/c2*1-13(2)16-8-7-14(3)17-9-10-22(6,24)23(25)18(16)11-15-12-26-21(4,5)27-20(15)19(17)23/h2*13-20,24-25H,7-12H2,1-6H3/t2*14-,15-,16+,17?,18-,19-,20+,22+,23-/m00/s1
InChIKeyMUYBRGGKFFNBGX-SMNFTOSUSA-N
XLogP7.97
TPSA117.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.14
LogP ≤ 57.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (1S,2S,3R,8S,10S,11R,14S,15S,18R)-5,5,14,18-tetramethyl-11-propan-2-yl-4,6-dioxatetracyclo[8.8.0.02,15.03,8]octadecane-1,18-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,8S,10S,11R,14S,15S,18R)-5,5,14,18-tetramethyl-11-propan-2-yl-4,6-dioxatetracyclo[8.8.0.02,15.03,8]octadecane-1,18-diol?
The IUPAC name of (1S,2S,3R,8S,10S,11R,14S,15S,18R)-5,5,14,18-tetramethyl-11-propan-2-yl-4,6-dioxatetracyclo[8.8.0.02,15.03,8]octadecane-1,18-diol (CID 139091362) is (1S,2S,3R,8S,10S,11R,14S,15S,18R)-5,5,14,18-tetramethyl-11-propan-2-yl-4,6-dioxatetracyclo[8.8.0.02,15.03,8]octadecane-1,18-diol.
What is the SMILES notation for (1S,2S,3R,8S,10S,11R,14S,15S,18R)-5,5,14,18-tetramethyl-11-propan-2-yl-4,6-dioxatetracyclo[8.8.0.02,15.03,8]octadecane-1,18-diol?
The canonical SMILES for (1S,2S,3R,8S,10S,11R,14S,15S,18R)-5,5,14,18-tetramethyl-11-propan-2-yl-4,6-dioxatetracyclo[8.8.0.02,15.03,8]octadecane-1,18-diol is CC(C)[C@H]1CC[C@H](C)C2CC[C@@](C)(O)[C@]3(O)[C@H]1C[C@H]1COC(C)(C)O[C@H]1[C@H]23.CC(C)[C@H]1CC[C@H](C)C2CC[C@@](C)(O)[C@]3(O)[C@H]1C[C@H]1COC(C)(C)O[C@H]1[C@H]23.
What is the InChIKey of (1S,2S,3R,8S,10S,11R,14S,15S,18R)-5,5,14,18-tetramethyl-11-propan-2-yl-4,6-dioxatetracyclo[8.8.0.02,15.03,8]octadecane-1,18-diol?
The InChIKey is MUYBRGGKFFNBGX-SMNFTOSUSA-N. The full InChI is InChI=1S/2C23H40O4/c2*1-13(2)16-8-7-14(3)17-9-10-22(6,24)23(25)18(16)11-15-12-26-21(4,5)27-20(15)19(17)23/h2*13-20,24-25H,7-12H2,1-6H3/t2*14-,15-,16+,17?,18-,19-,20+,22+,23-/m00/s1.
What are the key properties of (1S,2S,3R,8S,10S,11R,14S,15S,18R)-5,5,14,18-tetramethyl-11-propan-2-yl-4,6-dioxatetracyclo[8.8.0.02,15.03,8]octadecane-1,18-diol?
(1S,2S,3R,8S,10S,11R,14S,15S,18R)-5,5,14,18-tetramethyl-11-propan-2-yl-4,6-dioxatetracyclo[8.8.0.02,15.03,8]octadecane-1,18-diol has a molecular weight of 761.14 g/mol, XLogP of 7.97, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,8S,10S,11R,14S,15S,18R)-5,5,14,18-tetramethyl-11-propan-2-yl-4,6-dioxatetracyclo[8.8.0.02,15.03,8]octadecane-1,18-diol is sourced from PubChem (CID 139091362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).